(2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride

C28H26Cl3N3O5S — CID 86681975

IUPAC(2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
SMILESCl.Cl.O=C1/C(=C/c2cn(S(=O)(=O)c3ccccc3Cl)c3ccccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C28H24ClN3O5S.2ClH/c29-22-6-2-4-8-26(22)38(35,36)32-16-18(19-5-1-3-7-23(19)32)15-25-27(34)20-9-10-24(33)21(28(20)37-25)17-31-13-11-30-12-14-31;;/h1-10,15-16,30,33H,11-14,17H2;2*1H/b25-15-;;
InChIKeyQXZNJLNCBWZSLE-JWLSWTATSA-N
MW622.96 g/mol
LogP5.10
Rot. Bonds5

About (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride

(2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride (PubChem CID 86681975) has the molecular formula C28H26Cl3N3O5S and a molecular weight of 622.96 g/mol. Its IUPAC name is (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride.

Molecular Properties

Compound Name(2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
PubChem CID86681975
Molecular FormulaC28H26Cl3N3O5S
Molecular Weight622.96 g/mol
Exact Mass621.07
IUPAC Name(2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
SMILESCl.Cl.O=C1/C(=C/c2cn(S(=O)(=O)c3ccccc3Cl)c3ccccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C28H24ClN3O5S.2ClH/c29-22-6-2-4-8-26(22)38(35,36)32-16-18(19-5-1-3-7-23(19)32)15-25-27(34)20-9-10-24(33)21(28(20)37-25)17-31-13-11-30-12-14-31;;/h1-10,15-16,30,33H,11-14,17H2;2*1H/b25-15-;;
InChIKeyQXZNJLNCBWZSLE-JWLSWTATSA-N
XLogP5.10
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.96
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
The IUPAC name of (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride (CID 86681975) is (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride.
What is the SMILES notation for (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
The canonical SMILES for (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride is Cl.Cl.O=C1/C(=C/c2cn(S(=O)(=O)c3ccccc3Cl)c3ccccc23)Oc2c1ccc(O)c2CN1CCNCC1.
What is the InChIKey of (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
The InChIKey is QXZNJLNCBWZSLE-JWLSWTATSA-N. The full InChI is InChI=1S/C28H24ClN3O5S.2ClH/c29-22-6-2-4-8-26(22)38(35,36)32-16-18(19-5-1-3-7-23(19)32)15-25-27(34)20-9-10-24(33)21(28(20)37-25)17-31-13-11-30-12-14-31;;/h1-10,15-16,30,33H,11-14,17H2;2*1H/b25-15-;;.
What are the key properties of (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride?
(2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride has a molecular weight of 622.96 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[1-(2-chlorophenyl)sulfonylindol-3-yl]methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride is sourced from PubChem (CID 86681975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).